MMsINC Database Search


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MMsINC code: MMs00073259

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

OC(=O)C1N(Cc2c(C1)cccc2)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C18H17NO3/c1-12-6-8-13(9-7-12)17(20)19-11-15-5-3-2-4-14(15)10-16(19)18(21)22/h2-9,16H,10-11H2,1H3,(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.227 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -3.84655	SlogP: 2.91309	Reactive groups: 0

Topological Properties
Globularity: 0.105831	Sterimol/B1: 3.16349	Sterimol/B2: 4.01253	Sterimol/B3: 4.63587
Sterimol/B4: 7.00314	Sterimol/L: 13.8095

Surface and Volume Properties
Accessible surface: 521.321	Positive charged surface: 307.885	Negative charged surface: 213.436	Volume: 285.375
Hydrophobic surface: 421.705	Hydrophilic surface: 99.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00073260
ASINEX-ZINC00090589